1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C18H16F2N4O — CID 146660829

IUPAC1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C18H16F2N4O/c1-11(25)14-10-21-24-8-6-17(22-18(14)24)23-7-2-3-16(23)13-9-12(19)4-5-15(13)20/h4-6,8-10,16H,2-3,7H2,1H3
InChIKeyKFCBWMRGBLHMJV-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.55
Rot. Bonds3

About 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 146660829) has the molecular formula C18H16F2N4O and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID146660829
Molecular FormulaC18H16F2N4O
Molecular Weight342.35 g/mol
Exact Mass342.13
IUPAC Name1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C18H16F2N4O/c1-11(25)14-10-21-24-8-6-17(22-18(14)24)23-7-2-3-16(23)13-9-12(19)4-5-15(13)20/h4-6,8-10,16H,2-3,7H2,1H3
InChIKeyKFCBWMRGBLHMJV-UHFFFAOYSA-N
XLogP3.55
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 146660829) is 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(=O)c1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12.
What is the InChIKey of 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is KFCBWMRGBLHMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O/c1-11(25)14-10-21-24-8-6-17(22-18(14)24)23-7-2-3-16(23)13-9-12(19)4-5-15(13)20/h4-6,8-10,16H,2-3,7H2,1H3.
What are the key properties of 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 342.35 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 146660829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).